PubChemLite - Chembl79061 (C33H40F3N5O)

Structural Information

Molecular Formula

SMILES

C[C@H]1CN(CCN1[C@@H](CC2=CC=CC=C2)C3=CC=C(C=C3)C(F)(F)F)C4(CCN(CC4)C(=O)C5=C(N=CN=C5C)C)C

InChI

InChI=1S/C33H40F3N5O/c1-23-21-40(32(4)14-16-39(17-15-32)31(42)30-24(2)37-22-38-25(30)3)18-19-41(23)29(20-26-8-6-5-7-9-26)27-10-12-28(13-11-27)33(34,35)36/h5-13,22-23,29H,14-21H2,1-4H3/t23-,29-/m0/s1

InChIKey

IOAZQBRQOPSGMR-IADCTJSHSA-N

Compound name

(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	580.32578	248.5
[M+Na]+	602.30772	250.8
[M-H]-	578.31122	251.1
[M+NH4]+	597.35232	245.4
[M+K]+	618.28166	241.4
[M+H-H2O]+	562.31576	228.9
[M+HCOO]-	624.31670	247.6
[M+CH3COO]-	638.33235	248.9
[M+Na-2H]-	600.29317	241.4
[M]+	579.31795	238.0
[M]-	579.31905	238.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.32578

248.5

[M+Na]+

602.30772

250.8

[M-H]-

578.31122

251.1

[M+NH4]+

597.35232

245.4

[M+K]+

618.28166

241.4

[M+H-H2O]+

562.31576

228.9

[M+HCOO]-

624.31670

247.6

[M+CH3COO]-

638.33235

248.9

[M+Na-2H]-

600.29317

241.4

[M]+

579.31795

238.0

[M]-

579.31905

238.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl79061

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe